Compound Detail
CHEMBL4587832
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Basic Information
| ChEMBL ID | CHEMBL4587832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXMBSEOFWALADX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
17
PK Parameters
18
Publications
0
Known Names
Molecular Properties
378.4
MW (Da)
3.07
ALogP
6
HBA
1
HBD
92.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 CHEMBL4204 | IC50 | 7.05 | 7.05 | 89.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 CHEMBL3883293 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| MAP kinase-interacting serine/threonine-protein kinase 1 CHEMBL4718 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| Eukaryotic translation initiation factor 4E CHEMBL4848 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 568.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 579.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2079.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2363.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 2079.0 | ng.hr.mL-1 | Mus musculus |
| CL | 3.1 | mL.min-1.g-1 | Mus musculus |
| CL | 10.0 | mL.min-1.g-1 | Homo sapiens |
| CL | 28.33 | mL.min-1.kg-1 | Mus musculus |
| CL | 35.0 | mL.min-1.kg-1 | Mus musculus |
| CL | 35.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 1738.76 | nM | Mus musculus |
| F | 73.0 | % | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
| T1/2 | 2.8 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Vd | 5.5 | L.kg-1 | Mus musculus |
| Vd | 8.7 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MAP kinase-interacting serine/threonine-protein kinase 2 | IC50 | = | 89.0 | nM | 7.05 | Inhibition of N-terminal GST-tagged MNK2 (unknown origin) (72 to 385 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 1 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of N-terminal GST-tagged MNK1 (unknown origin) (37 to 341 residues) e... | 31910010 |
| MAP kinase-interacting serine/threonine-protein kinase 1/2 | IC50 | = | 200.0 | nM | 6.7 | Inhibition of MNK1/MNK2 in human HeLa cells overexpressing eIF4E assessed as red... | 31910010 |
| Eukaryotic translation initiation factor 4E | IC50 | = | 200.0 | nM | 6.7 | Inhibition of eIF4E phosphorylation in human HeLa cells | 37360400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31910010 | 10.1021/acs.jmedchem.9b01582 | ADMET | 18 |
| 37360400 | 10.1039/d3md00121k | ADMET | 2 |
| 37360400 | 10.1039/d3md00121k | MAP kinase-interacting serine/threonine-protein kinase 2 | 2 |
| 37360400 | 10.1039/d3md00121k | MAP kinase-interacting serine/threonine-protein kinase 1 | 2 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | No relevant target | 1 |
| 37360400 | 10.1039/d3md00121k | Eukaryotic translation initiation factor 4E | 1 |
| 37360400 | 10.1039/d3md00121k | Serine/threonine-protein kinase 17A | 1 |
| 37360400 | 10.1039/d3md00121k | Tyrosine-protein kinase JAK3 | 1 |
| 37360400 | 10.1039/d3md00121k | Tyrosine-protein kinase ABL1 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 1 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Cytochrome P450 3A4 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Cytochrome P450 2D6 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Tyrosine-protein kinase JAK3 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Serine/threonine-protein kinase 17A | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | Tyrosine-protein kinase ABL1 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 1/2 | 1 |
| 31910010 | 10.1021/acs.jmedchem.9b01582 | MAP kinase-interacting serine/threonine-protein kinase 2 | 1 |
Data from ChEMBL 36 via Core Engine